Natronochrome

Details

• Internal ID: f94e1cec-f49d-4eb4-aa8d-4aaa0a74f47b
• Taxonomy: Benzenoids > Phenols > Cresols > Ortho cresols
• IUPAC Name: methyl (2E,4E,6E,8E,10E,12E,14E)-15-(3-hydroxy-2-methylphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate
• SMILES (Canonical): CC1=C(C=CC=C1O)C=CC=CC=CC=CC=CC=CC=CC(=O)OC
• SMILES (Isomeric): CC1=C(C=CC=C1O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)OC
• InChI: InChI=1S/C23H24O3/c1-20-21(17-15-18-22(20)24)16-13-11-9-7-5-3-4-6-8-10-12-14-19-23(25)26-2/h3-19,24H,1-2H3/b4-3+,7-5+,8-6+,11-9+,12-10+,16-13+,19-14+
• InChI Key: JHLIXQYAUVZKPP-PLYLMYETSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₄O₃
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.17254462 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 5.22
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.5835	58.35%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.9246	92.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9377	93.77%
OATP1B3 inhibitior	+	0.9852	98.52%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8603	86.03%
P-glycoprotein inhibitior	-	0.4828	48.28%
P-glycoprotein substrate	-	0.8779	87.79%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5976	59.76%
CYP2D6 substrate	-	0.8919	89.19%
CYP3A4 inhibition	-	0.9094	90.94%
CYP2C9 inhibition	-	0.9394	93.94%
CYP2C19 inhibition	-	0.8427	84.27%
CYP2D6 inhibition	-	0.9572	95.72%
CYP1A2 inhibition	-	0.7618	76.18%
CYP2C8 inhibition	-	0.6275	62.75%
CYP inhibitory promiscuity	-	0.7928	79.28%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.6551	65.51%
Carcinogenicity (trinary)	Non-required	0.6564	65.64%
Eye corrosion	+	0.6352	63.52%
Eye irritation	-	0.5000	50.00%
Skin irritation	+	0.8070	80.70%
Skin corrosion	-	0.9562	95.62%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4018	40.18%
Micronuclear	-	0.5393	53.93%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.7983	79.83%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.5284	52.84%
Acute Oral Toxicity (c)	III	0.8598	85.98%
Estrogen receptor binding	+	0.9009	90.09%
Androgen receptor binding	-	0.5770	57.70%
Thyroid receptor binding	+	0.6306	63.06%
Glucocorticoid receptor binding	+	0.5997	59.97%
Aromatase binding	+	0.7843	78.43%
PPAR gamma	+	0.6448	64.48%
Honey bee toxicity	-	0.9522	95.22%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9673	96.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.01%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.98%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.55%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.48%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	89.01%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.90%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.32%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.14%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.10%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.74%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101351166
• LOTUS: LTS0178777
• wikiData: Q105128062